6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde

C118H194O14 — CID 158951614

About 6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde

6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde (PubChem CID 158951614) has the molecular formula C118H194O14 and a molecular weight of 1836.84 g/mol. Its IUPAC name is 6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde.

Molecular Properties

• Compound Name: 6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde
• PubChem CID: 158951614
• Molecular Formula: C118H194O14
• Molecular Weight: 1836.84 g/mol
• Exact Mass: 1835.45
• IUPAC Name: 6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde
• SMILES: CC1=CC(=O)C2CCC3C(C)(CO)CCCC3(C)C2CC1.CC1=CCC2C(CCC3C(C)(C)C(O)CCC23C)C(O)C1.CC1=CCC2C(CCC3C(C)(CO)CCCC23C)C(=O)C1.CC1=CCC2C3(C)CCC(O)C(C)(C)C3CCC2(CO)C(O)C1.CC1CC(C=O)=CCC2C3(C)CCC(O)C(C)(C)C3CCC12CO.CC1CC(C=O)CCC2C1CCC1C(C)(CO)CCCC21C
• InChI: InChI=1S/C21H34O3.C20H34O3.C20H34O2.C19H32O2.2C19H30O2/c1-14-11-15(12-22)5-6-17-20(4)9-8-18(24)19(2,3)16(20)7-10-21(14,17)13-23;1-13-5-6-15-19(4)9-8-16(22)18(2,3)14(19)7-10-20(15,12-21)17(23)11-13;1-14-11-15(12-21)5-7-17-16(14)6-8-18-19(2,13-22)9-4-10-20(17,18)3;1-12-5-7-14-13(15(20)11-12)6-8-16-18(2,3)17(21)9-10-19(14,16)4;2*1-13-5-7-15-14(16(21)11-13)6-8-17-18(2,12-20)9-4-10-19(15,17)3/h5,12,14,16-18,23-24H,6-11,13H2,1-4H3;5,14-17,21-23H,6-12H2,1-4H3;12,14-18,22H,4-11,13H2,1-3H3;5,13-17,20-21H,6-11H2,1-4H3;11,14-15,17,20H,4-10,12H2,1-3H3;5,14-15,17,20H,4,6-12H2,1-3H3
• InChIKey: JLMOJVRSXMBNJV-UHFFFAOYSA-N
• XLogP: 23.64
• TPSA: 270.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1836.84
LogP ≤ 5	23.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde?

The IUPAC name of 6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde (CID 158951614) is 6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde.

What is the SMILES notation for 6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde?

The canonical SMILES for 6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde is CC1=CC(=O)C2CCC3C(C)(CO)CCCC3(C)C2CC1.CC1=CCC2C(CCC3C(C)(C)C(O)CCC23C)C(O)C1.CC1=CCC2C(CCC3C(C)(CO)CCCC23C)C(=O)C1.CC1=CCC2C3(C)CCC(O)C(C)(C)C3CCC2(CO)C(O)C1.CC1CC(C=O)=CCC2C3(C)CCC(O)C(C)(C)C3CCC12CO.CC1CC(C=O)CCC2C1CCC1C(C)(CO)CCCC21C.

What is the InChIKey of 6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde?

The InChIKey is JLMOJVRSXMBNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3.C20H34O3.C20H34O2.C19H32O2.2C19H30O2/c1-14-11-15(12-22)5-6-17-20(4)9-8-18(24)19(2,3)16(20)7-10-21(14,17)13-23;1-13-5-6-15-19(4)9-8-16(22)18(2,3)14(19)7-10-20(15,12-21)17(23)11-13;1-14-11-15(12-21)5-7-17-16(14)6-8-18-19(2,13-22)9-4-10-20(17,18)3;1-12-5-7-14-13(15(20)11-12)6-8-16-18(2,3)17(21)9-10-19(14,16)4;2*1-13-5-7-15-14(16(21)11-13)6-8-17-18(2,12-20)9-4-10-19(15,17)3/h5,12,14,16-18,23-24H,6-11,13H2,1-4H3;5,14-17,21-23H,6-12H2,1-4H3;12,14-18,22H,4-11,13H2,1-3H3;5,13-17,20-21H,6-11H2,1-4H3;11,14-15,17,20H,4-10,12H2,1-3H3;5,14-15,17,20H,4,6-12H2,1-3H3.

What are the key properties of 6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde?

6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde has a molecular weight of 1836.84 g/mol, XLogP of 23.64, 7 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(hydroxymethyl)-4,4,9,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-3,7-diol;4,4,9,11b-tetramethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalene-3,7-diol;3-hydroxy-6a-(hydroxymethyl)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-9-carbaldehyde;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,8,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,9,11b-trimethyl-1,2,3,4a,5,6,6a,10,11,11a-decahydrocyclohepta[a]naphthalen-7-one;4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,7,8,9,10,11,11a-dodecahydro-1H-cyclohepta[a]naphthalene-9-carbaldehyde is sourced from PubChem (CID 158951614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).